1,3-dichloro-5-nitrosobenzene;N-[(2S)-1-[4-[2,6-dimethoxy-4-[2-[4-(4-methoxy-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxyethoxymethyl]phenyl]phenyl]-3-oxopentan-2-yl]formamide;ethane;octane

C50H78Cl2N2O9 — CID 170645536

IUPAC1,3-dichloro-5-nitrosobenzene;N-[(2S)-1-[4-[2,6-dimethoxy-4-[2-[4-(4-methoxy-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxyethoxymethyl]phenyl]phenyl]-3-oxopentan-2-yl]formamide;ethane;octane
SMILESCC.CCC(=O)[C@H](Cc1ccc(-c2c(OC)cc(COCCOC(C)(C)CCOC(C)(C)CCOC)cc2OC)cc1)NC=O.CCCCCCCC.O=Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C34H51NO8.C8H18.C6H3Cl2NO.C2H6/c1-9-29(37)28(35-24-36)20-25-10-12-27(13-11-25)32-30(39-7)21-26(22-31(32)40-8)23-41-18-19-43-34(4,5)15-17-42-33(2,3)14-16-38-6;1-3-5-7-8-6-4-2;7-4-1-5(8)3-6(2-4)9-10;1-2/h10-13,21-22,24,28H,9,14-20,23H2,1-8H3,(H,35,36);3-8H2,1-2H3;1-3H;1-2H3/t28-;;;/m0.../s1
InChIKeyMLYGNOHQPJSUOH-FPCIESGBSA-N
MW922.08 g/mol
LogP13.32
Rot. Bonds28

About 1,3-dichloro-5-nitrosobenzene;N-[(2S)-1-[4-[2,6-dimethoxy-4-[2-[4-(4-methoxy-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxyethoxymethyl]phenyl]phenyl]-3-oxopentan-2-yl]formamide;ethane;octane

1,3-dichloro-5-nitrosobenzene;N-[(2S)-1-[4-[2,6-dimethoxy-4-[2-[4-(4-methoxy-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxyethoxymethyl]phenyl]phenyl]-3-oxopentan-2-yl]formamide;ethane;octane (PubChem CID 170645536) has the molecular formula C50H78Cl2N2O9 and a molecular weight of 922.08 g/mol. Its IUPAC name is 1,3-dichloro-5-nitrosobenzene;N-[(2S)-1-[4-[2,6-dimethoxy-4-[2-[4-(4-methoxy-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxyethoxymethyl]phenyl]phenyl]-3-oxopentan-2-yl]formamide;ethane;octane.

Molecular Properties

Compound Name1,3-dichloro-5-nitrosobenzene;N-[(2S)-1-[4-[2,6-dimethoxy-4-[2-[4-(4-methoxy-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxyethoxymethyl]phenyl]phenyl]-3-oxopentan-2-yl]formamide;ethane;octane
PubChem CID170645536
Molecular FormulaC50H78Cl2N2O9
Molecular Weight922.08 g/mol
Exact Mass920.51
IUPAC Name1,3-dichloro-5-nitrosobenzene;N-[(2S)-1-[4-[2,6-dimethoxy-4-[2-[4-(4-methoxy-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxyethoxymethyl]phenyl]phenyl]-3-oxopentan-2-yl]formamide;ethane;octane
SMILESCC.CCC(=O)[C@H](Cc1ccc(-c2c(OC)cc(COCCOC(C)(C)CCOC(C)(C)CCOC)cc2OC)cc1)NC=O.CCCCCCCC.O=Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C34H51NO8.C8H18.C6H3Cl2NO.C2H6/c1-9-29(37)28(35-24-36)20-25-10-12-27(13-11-25)32-30(39-7)21-26(22-31(32)40-8)23-41-18-19-43-34(4,5)15-17-42-33(2,3)14-16-38-6;1-3-5-7-8-6-4-2;7-4-1-5(8)3-6(2-4)9-10;1-2/h10-13,21-22,24,28H,9,14-20,23H2,1-8H3,(H,35,36);3-8H2,1-2H3;1-3H;1-2H3/t28-;;;/m0.../s1
InChIKeyMLYGNOHQPJSUOH-FPCIESGBSA-N
XLogP13.32
TPSA130.98 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds28
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500922.08
LogP ≤ 513.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1,3-dichloro-5-nitrosobenzene;N-[(2S)-1-[4-[2,6-dimethoxy-4-[2-[4-(4-methoxy-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxyethoxymethyl]phenyl]phenyl]-3-oxopentan-2-yl]formamide;ethane;octane with MolForge

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Related Compounds

3-[4-[2,6-dimethoxy-4-(2-methoxyethoxymethyl)phenyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 146217483
methyl (2S)-3-[4-[2,6-dimethoxy-4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]phenyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 170645552
(2S)-2-[(3,3-dichloro-2-methylprop-2-enoyl)amino]-3-[4-[2,6-dimethoxy-4-(propoxymethyl)phenyl]phenyl]propanoic acid
CID 143079599
CID 170645547
CID 170645547
3-[4-[4-[2-[2-[(Z)-2-amino-3-[amino-[2-[1-(1-methoxy-2-sulfanylpropan-2-yl)oxy-2-methylpropan-2-yl]oxyethyl]amino]prop-2-enoxy]ethoxy]ethoxymethyl]-2,6-dimethoxyphenyl]phenyl]-2-formamidopropanoic acid;1-(3,5-dichlorophenyl)sulfonylpyrrolidine
CID 170645538
ethyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2,6-dimethoxy-4-(propoxymethyl)phenyl]phenyl]propanoate
CID 66843415
4-[[(1S)-1-carboxy-2-[4-[2-methoxy-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]-6-methylphenyl]phenyl]ethyl]carbamoyl]-3,5-dichlorobenzoic acid
CID 158300398
(2S)-3-[4-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]phenyl]-2-(ethylamino)propanoic acid
CID 66879127
[3,5-dimethoxy-4-[4-(2-methylpropyl)phenyl]phenyl]methanol;ethane;3-methyl-3-[2-[2-[2-(3-methylbutoxy)propoxy]ethoxy]ethoxy]butan-1-ol
CID 170645566
(2S)-3-[4-[2,6-dimethoxy-4-(2-methoxyethoxymethyl)phenyl]phenyl]-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoic acid
CID 146217461
ethyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2,6-dimethoxy-4-(methoxymethyl)phenyl]phenyl]propanoate
CID 66843036
methyl 3-(4-butoxyphenyl)-2-formamidopropanoate
CID 90060303

Frequently Asked Questions

What is the IUPAC name of 1,3-dichloro-5-nitrosobenzene;N-[(2S)-1-[4-[2,6-dimethoxy-4-[2-[4-(4-methoxy-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxyethoxymethyl]phenyl]phenyl]-3-oxopentan-2-yl]formamide;ethane;octane?
The IUPAC name of 1,3-dichloro-5-nitrosobenzene;N-[(2S)-1-[4-[2,6-dimethoxy-4-[2-[4-(4-methoxy-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxyethoxymethyl]phenyl]phenyl]-3-oxopentan-2-yl]formamide;ethane;octane (CID 170645536) is 1,3-dichloro-5-nitrosobenzene;N-[(2S)-1-[4-[2,6-dimethoxy-4-[2-[4-(4-methoxy-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxyethoxymethyl]phenyl]phenyl]-3-oxopentan-2-yl]formamide;ethane;octane.
What is the SMILES notation for 1,3-dichloro-5-nitrosobenzene;N-[(2S)-1-[4-[2,6-dimethoxy-4-[2-[4-(4-methoxy-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxyethoxymethyl]phenyl]phenyl]-3-oxopentan-2-yl]formamide;ethane;octane?
The canonical SMILES for 1,3-dichloro-5-nitrosobenzene;N-[(2S)-1-[4-[2,6-dimethoxy-4-[2-[4-(4-methoxy-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxyethoxymethyl]phenyl]phenyl]-3-oxopentan-2-yl]formamide;ethane;octane is CC.CCC(=O)[C@H](Cc1ccc(-c2c(OC)cc(COCCOC(C)(C)CCOC(C)(C)CCOC)cc2OC)cc1)NC=O.CCCCCCCC.O=Nc1cc(Cl)cc(Cl)c1.
What is the InChIKey of 1,3-dichloro-5-nitrosobenzene;N-[(2S)-1-[4-[2,6-dimethoxy-4-[2-[4-(4-methoxy-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxyethoxymethyl]phenyl]phenyl]-3-oxopentan-2-yl]formamide;ethane;octane?
The InChIKey is MLYGNOHQPJSUOH-FPCIESGBSA-N. The full InChI is InChI=1S/C34H51NO8.C8H18.C6H3Cl2NO.C2H6/c1-9-29(37)28(35-24-36)20-25-10-12-27(13-11-25)32-30(39-7)21-26(22-31(32)40-8)23-41-18-19-43-34(4,5)15-17-42-33(2,3)14-16-38-6;1-3-5-7-8-6-4-2;7-4-1-5(8)3-6(2-4)9-10;1-2/h10-13,21-22,24,28H,9,14-20,23H2,1-8H3,(H,35,36);3-8H2,1-2H3;1-3H;1-2H3/t28-;;;/m0.../s1.
What are the key properties of 1,3-dichloro-5-nitrosobenzene;N-[(2S)-1-[4-[2,6-dimethoxy-4-[2-[4-(4-methoxy-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxyethoxymethyl]phenyl]phenyl]-3-oxopentan-2-yl]formamide;ethane;octane?
1,3-dichloro-5-nitrosobenzene;N-[(2S)-1-[4-[2,6-dimethoxy-4-[2-[4-(4-methoxy-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxyethoxymethyl]phenyl]phenyl]-3-oxopentan-2-yl]formamide;ethane;octane has a molecular weight of 922.08 g/mol, XLogP of 13.32, 28 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dichloro-5-nitrosobenzene;N-[(2S)-1-[4-[2,6-dimethoxy-4-[2-[4-(4-methoxy-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxyethoxymethyl]phenyl]phenyl]-3-oxopentan-2-yl]formamide;ethane;octane is sourced from PubChem (CID 170645536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).